Morse parameters for the interaction of metals with graphene and silicene

AY Galashev and KP Katin and MM Maslov, PHYSICS LETTERS A, 383, 252-258 (2019).

DOI: 10.1016/j.physleta.2018.10.025

We present Morse parameters for the interaction of graphene and silicene surfaces with the atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from the dispersion corrected density functional calculations. Two possible cases of sp(2)-hybridized C/Si atoms in the unbroken graphene/silicene sheets and sp-hybridized atoms near the vacancies are considered. Proposed Morse parameters' sets reproduce binding energies, bond lengths and oscillation frequencies of metal atoms adsorbed on the hollow positions over the rings of C-60 and Si-60 fullerenes. They also reproduce well the same quantities for the substituted C59M and Si59M fullerenes (M = Ni, Ag, Li). (C) 2018 Elsevier B.V. All rights reserved.

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